N3-tert-butyl-N5-[2-methyl-2-(morpholin-4-yl)propyl]-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 743562
• 分子式: C24H40N4O4
• 平均质量: 448.5988
• 单一同位素质量: 448.30495578
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCC(N1CCOCC1)(C)C)C(=O)NC(C)(C)C
• Canonical SMILES: CC(CCn1cc(C(=O)NCC(N2CCOCC2)(C)C)c(=O)c(c1)C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C24H40N4O4/c1-17(2)8-9-27-14-18(20(29)19(15-27)22(31)26-23(3,4)5)21(30)25-16-24(6,7)28-10-12-32-13-11-28/h14-15,17H,8-13,16H2,1-7H3,(H,25,30)(H,26,31)
• InChIKey: FRALCRITUYYDAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-tert-butyl-N5-[2-methyl-2-(morpholin-4-yl)propyl]-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-tert-butyl-N5-[2-methyl-2-(morpholin-4-yl)propyl]-1-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(tert-butyl)-1-(3-methylbutyl)-N'-[2-methyl-2-(4-morpholinyl)propyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.049785
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1518798
• LogD (pH = 7.4): 1.8069638
• Log P: 1.8269262
• 摩尔折射率: 126.8759 cm^3
• 极化性: 48.848206 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -4.53
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 8